1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C19H23N5O2 — CID 16801380

About 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16801380) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16801380
• Molecular Formula: C19H23N5O2
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.19
• IUPAC Name: 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
• InChI: InChI=1S/C19H23N5O2/c1-13-11-23(10-9-14-7-5-4-6-8-14)18-20-16-15(24(18)12-13)17(25)22(3)19(26)21(16)2/h4-8,13H,9-12H2,1-3H3
• InChIKey: HUFXOSPZPQQMPD-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16801380) is 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1.

What is the InChIKey of 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is HUFXOSPZPQQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13-11-23(10-9-14-7-5-4-6-8-14)18-20-16-15(24(18)12-13)17(25)22(3)19(26)21(16)2/h4-8,13H,9-12H2,1-3H3.

What are the key properties of 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 353.43 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16801380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).